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All results from a given calculation for HOCH2CH2NH2 (monoethanolamine)

using model chemistry: HF/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 OH in 1A

Conformer 1 (CS)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at HF/CEP-31G
Rotational Constants (cm-1) from geometry optimized at HF/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 OH out)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/CEP-31G
Rotational Constants (cm-1) from geometry optimized at HF/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 OH in)

Jump to S1C1 S1C2
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-40.323892
Energy at 298.15K-40.333034
HF Energy-40.323892
Nuclear repulsion energy78.648319
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/CEP-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 4047 3648 47.43      
2 A 3916 3530 5.18      
3 A 3789 3416 0.87      
4 A 3323 2996 93.29      
5 A 3295 2970 69.62      
6 A 3221 2903 123.34      
7 A 3190 2876 104.21      
8 A 1830 1650 48.48      
9 A 1651 1488 1.23      
10 A 1639 1477 3.59      
11 A 1552 1399 30.55      
12 A 1536 1385 23.87      
13 A 1460 1316 13.30      
14 A 1432 1290 6.54      
15 A 1338 1206 32.94      
16 A 1258 1134 19.35      
17 A 1206 1087 42.77      
18 A 1138 1026 77.07      
19 A 1061 956 5.59      
20 A 962 867 33.72      
21 A 943 850 34.24      
22 A 768 692 294.02      
23 A 559 504 64.16      
24 A 523 471 206.89      
25 A 334 301 0.27      
26 A 249 225 7.81      
27 A 175 158 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 23196.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 20909.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/CEP-31G
ABC
0.47641 0.17991 0.14873

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.409 -0.539 0.134
C2 -0.643 0.652 -0.287
C3 0.785 0.569 0.280
O4 1.444 -0.628 -0.169
H5 -1.721 -0.538 1.087
H6 -2.123 -0.843 -0.499
H7 -1.111 1.591 0.023
H8 -0.590 0.648 -1.373
H9 1.390 1.400 -0.069
H10 0.760 0.593 1.372
H11 0.856 -1.382 -0.089

Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N11.47632.46182.86991.00311.00162.15342.08533.41052.74182.4271
C21.47631.53842.45092.11302.11401.09421.08752.17732.17332.5341
C32.46181.53841.43862.85593.32522.16892.15141.08531.09251.9870
O42.86992.45091.43863.40573.58863.38952.68652.03162.08120.9588
H51.00312.11302.85593.40571.66422.45772.95603.84312.74152.9556
H61.00162.11403.32523.58861.66422.68732.31034.19013.72493.0554
H72.15341.09422.16893.38952.45772.68731.76292.50962.51363.5666
H82.08531.08752.15142.68652.95602.31031.76292.48733.05952.8039
H93.41052.17731.08532.03163.84314.19012.50962.48731.76742.8327
H102.74182.17331.09252.08122.74153.72492.51363.05951.76742.4581
H112.42712.53411.98700.95882.95563.05543.56662.80392.83272.4581

picture of monoethanolamine state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 109.473 N1 C2 H7 112.958
N1 C2 H8 107.888 C2 N1 H5 115.584
C2 N1 H6 115.788 C2 C3 O4 110.785
C2 C3 H9 110.987 C2 C3 H10 110.249
C3 C2 H7 109.792 C3 C2 H8 108.819
C3 O4 H11 110.346 O4 C3 H9 106.364
O4 C3 H10 109.863 H5 N1 H6 112.231
H7 C2 H8 107.803 H9 C3 H10 108.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.703      
2 C -0.085      
3 C -0.014      
4 O -0.583      
5 H 0.275      
6 H 0.294      
7 H 0.099      
8 H 0.112      
9 H 0.136      
10 H 0.086      
11 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.527 1.243 0.748 3.813
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.531 2.644 0.986
y 2.644 -24.482 -0.099
z 0.986 -0.099 -24.168
Traceless
 xyz
x -4.205 2.644 0.986
y 2.644 1.867 -0.099
z 0.986 -0.099 2.338
Polar
3z2-r24.676
x2-y2-4.048
xy2.644
xz0.986
yz-0.099


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.401 0.374 0.014
y 0.374 4.507 0.076
z 0.014 0.076 4.028


<r2> (average value of r2) Å2
<r2> 76.010
(<r2>)1/2 8.718